(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

C37H31F2N9O2S — CID 170444255

About (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (PubChem CID 170444255) has the molecular formula C37H31F2N9O2S and a molecular weight of 703.78 g/mol. Its IUPAC name is (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

Molecular Properties

• Compound Name: (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
• PubChem CID: 170444255
• Molecular Formula: C37H31F2N9O2S
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.23
• IUPAC Name: (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
• SMILES: Cn1nc2cccc3c2c1CCCN(Cc1cscn1)C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Oc1cccc-3c1
• InChI: InChI=1S/C37H31F2N9O2S/c1-45-32-9-4-12-46(17-24-19-51-21-42-24)37(49)33-15-26(50-25-6-2-5-22(13-25)27-7-3-8-30(44-45)34(27)32)18-47(33)35-28-16-43-48(36(28)41-20-40-35)31-11-10-23(38)14-29(31)39/h2-3,5-8,10-11,13-14,16,19-21,26,33H,4,9,12,15,17-18H2,1H3/t26-,33-/m0/s1
• InChIKey: BTHZKAAALZQUDF-UBOZLPQGSA-N
• XLogP: 6.11
• TPSA: 107.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

The IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 170444255) is (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

What is the SMILES notation for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

The canonical SMILES for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is Cn1nc2cccc3c2c1CCCN(Cc1cscn1)C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Oc1cccc-3c1.

What is the InChIKey of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

The InChIKey is BTHZKAAALZQUDF-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H31F2N9O2S/c1-45-32-9-4-12-46(17-24-19-51-21-42-24)37(49)33-15-26(50-25-6-2-5-22(13-25)27-7-3-8-30(44-45)34(27)32)18-47(33)35-28-16-43-48(36(28)41-20-40-35)31-11-10-23(38)14-29(31)39/h2-3,5-8,10-11,13-14,16,19-21,26,33H,4,9,12,15,17-18H2,1H3/t26-,33-/m0/s1.

What are the key properties of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one has a molecular weight of 703.78 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(1,3-thiazol-4-ylmethyl)-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is sourced from PubChem (CID 170444255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).